#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/62/7016271.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7016271
loop_
_publ_author_name
'Xu, Xiaofeng'
'Sun, Hongjian'
'Shi, Yujie'
'Jia, Jiong'
'Li, Xiaoyan'
_publ_section_title
;
 Imine-assisted C-F bond activation by electron-rich iron complexes
 supported by trimethylphosphine.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7866
_journal_page_last               7872
_journal_paper_doi               10.1039/c1dt10843c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C26 H37 F Fe N P3 '
_chemical_formula_sum            'C26 H37 F Fe N P3'
_chemical_formula_weight         531.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.894(2)
_cell_angle_beta                 81.832(2)
_cell_angle_gamma                75.707(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6349(11)
_cell_length_b                   10.3933(12)
_cell_length_c                   14.1806(17)
_cell_measurement_reflns_used    1880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.65
_cell_volume                     1334.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6648
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.9627
_exptl_absorpt_correction_T_min  0.8937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0799P)²+0.1178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                3557
_reflns_number_total             4665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10843c.txt
_cod_data_source_block           testa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C26 H37 F Fe N P3 '
_cod_database_code               7016271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.76223(5) 0.26454(5) 0.24748(3) 0.02697(17) Uani 1 1 d . . .
P1 P 0.70181(11) 0.25253(10) 0.10293(7) 0.0370(3) Uani 1 1 d . . .
P2 P 0.80111(10) 0.30868(9) 0.38794(7) 0.0320(2) Uani 1 1 d . . .
P3 P 0.99640(10) 0.21685(10) 0.19951(8) 0.0389(3) Uani 1 1 d . . .
F1 F 0.4469(4) -0.0750(4) 0.4135(3) 0.1374(16) Uani 1 1 d . . .
N1 N 0.5571(3) 0.2868(3) 0.2952(2) 0.0323(7) Uani 1 1 d . . .
C16 C 0.7001(4) 0.4688(4) 0.2049(3) 0.0348(8) Uani 1 1 d . . .
C15 C 0.7694(5) 0.5737(4) 0.1574(3) 0.0453(10) Uani 1 1 d . . .
H15 H 0.8668 0.5511 0.1368 0.054 Uiso 1 1 calc R . .
C14 C 0.6983(6) 0.7104(4) 0.1398(3) 0.0580(12) Uani 1 1 d . . .
H14 H 0.7499 0.7749 0.1077 0.070 Uiso 1 1 calc R . .
C13 C 0.5550(5) 0.7528(4) 0.1681(3) 0.0564(12) Uani 1 1 d . . .
H13 H 0.5113 0.8446 0.1562 0.068 Uiso 1 1 calc R . .
C12 C 0.4754(4) 0.6572(4) 0.2151(3) 0.0464(10) Uani 1 1 d . . .
C17 C 0.5490(4) 0.5173(4) 0.2326(3) 0.0336(8) Uani 1 1 d . . .
C8 C 0.4695(4) 0.4197(4) 0.2815(3) 0.0359(9) Uani 1 1 d . . .
C7 C 0.5106(4) 0.1781(4) 0.3366(3) 0.0413(10) Uani 1 1 d . . .
C6 C 0.6159(4) 0.0553(4) 0.3439(3) 0.0375(9) Uani 1 1 d . . .
C1 C 0.7582(4) 0.0704(3) 0.3056(3) 0.0331(8) Uani 1 1 d . . .
C2 C 0.8601(4) -0.0551(4) 0.3171(3) 0.0463(10) Uani 1 1 d . . .
H2 H 0.9554 -0.0547 0.2940 0.056 Uiso 1 1 calc R . .
C3 C 0.8264(5) -0.1770(4) 0.3603(4) 0.0619(13) Uani 1 1 d . . .
H3 H 0.8996 -0.2549 0.3666 0.074 Uiso 1 1 calc R . .
C5 C 0.5869(5) -0.0708(5) 0.3853(3) 0.0591(13) Uani 1 1 d . . .
C20 C 0.7226(6) 0.0851(5) 0.0728(4) 0.0692(14) Uani 1 1 d . . .
H20A H 0.6817 0.0271 0.1264 0.104 Uiso 1 1 calc R . .
H20B H 0.8229 0.0459 0.0602 0.104 Uiso 1 1 calc R . .
H20C H 0.6740 0.0950 0.0161 0.104 Uiso 1 1 calc R . .
C19 C 0.7817(5) 0.3470(5) -0.0086(3) 0.0626(13) Uani 1 1 d . . .
H19A H 0.7755 0.4379 -0.0011 0.094 Uiso 1 1 calc R . .
H19B H 0.7306 0.3494 -0.0625 0.094 Uiso 1 1 calc R . .
H19C H 0.8809 0.3032 -0.0203 0.094 Uiso 1 1 calc R . .
C18 C 0.5118(5) 0.3174(5) 0.0826(3) 0.0602(13) Uani 1 1 d . . .
H18A H 0.4805 0.4070 0.0961 0.090 Uiso 1 1 calc R . .
H18B H 0.4560 0.2590 0.1249 0.090 Uiso 1 1 calc R . .
H18C H 0.4992 0.3203 0.0162 0.090 Uiso 1 1 calc R . .
C26 C 1.1270(4) 0.1360(5) 0.2908(3) 0.0557(12) Uani 1 1 d . . .
H26A H 1.0956 0.0607 0.3336 0.084 Uiso 1 1 calc R . .
H26B H 1.1335 0.2007 0.3278 0.084 Uiso 1 1 calc R . .
H26C H 1.2196 0.1045 0.2585 0.084 Uiso 1 1 calc R . .
C24 C 1.0893(5) 0.3500(5) 0.1332(4) 0.0664(14) Uani 1 1 d . . .
H24A H 1.0355 0.4043 0.0804 0.100 Uiso 1 1 calc R . .
H24B H 1.1837 0.3089 0.1080 0.100 Uiso 1 1 calc R . .
H24C H 1.0972 0.4061 0.1765 0.100 Uiso 1 1 calc R . .
C23 C 0.8657(5) 0.1677(4) 0.4862(3) 0.0536(11) Uani 1 1 d . . .
H23A H 0.9513 0.1101 0.4624 0.080 Uiso 1 1 calc R . .
H23B H 0.7929 0.1166 0.5095 0.080 Uiso 1 1 calc R . .
H23C H 0.8870 0.2025 0.5384 0.080 Uiso 1 1 calc R . .
C22 C 0.9186(5) 0.4250(4) 0.3855(3) 0.0567(12) Uani 1 1 d . . .
H22A H 1.0096 0.3948 0.3508 0.085 Uiso 1 1 calc R . .
H22B H 0.9331 0.4262 0.4508 0.085 Uiso 1 1 calc R . .
H22C H 0.8743 0.5146 0.3536 0.085 Uiso 1 1 calc R . .
C21 C 0.6440(4) 0.3912(4) 0.4570(3) 0.0501(11) Uani 1 1 d . . .
H21A H 0.5939 0.4705 0.4156 0.075 Uiso 1 1 calc R . .
H21B H 0.6738 0.4168 0.5105 0.075 Uiso 1 1 calc R . .
H21C H 0.5814 0.3298 0.4812 0.075 Uiso 1 1 calc R . .
C25 C 1.0653(5) 0.0975(5) 0.1157(4) 0.0654(13) Uani 1 1 d . . .
H25A H 1.0287 0.0171 0.1396 0.098 Uiso 1 1 calc R . .
H25B H 1.1685 0.0741 0.1118 0.098 Uiso 1 1 calc R . .
H25C H 1.0345 0.1396 0.0523 0.098 Uiso 1 1 calc R . .
C11 C 0.3278(5) 0.6898(5) 0.2481(3) 0.0561(12) Uani 1 1 d . . .
H11 H 0.2787 0.7802 0.2388 0.067 Uiso 1 1 calc R . .
C10 C 0.2558(5) 0.5914(5) 0.2933(3) 0.0589(13) Uani 1 1 d . . .
H10 H 0.1581 0.6157 0.3125 0.071 Uiso 1 1 calc R . .
C9 C 0.3261(4) 0.4555(4) 0.3111(3) 0.0468(10) Uani 1 1 d . . .
H9 H 0.2762 0.3895 0.3427 0.056 Uiso 1 1 calc R . .
C4 C 0.6890(5) -0.1880(4) 0.3945(4) 0.0639(13) Uani 1 1 d . . .
H4 H 0.6667 -0.2713 0.4225 0.077 Uiso 1 1 calc R . .
H7 H 0.415(4) 0.182(4) 0.367(3) 0.041(10) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe C1 80.56(13) . . ?
N1 Fe C16 81.35(13) . . ?
C1 Fe C16 161.91(15) . . ?
N1 Fe P3 174.17(9) . . ?
C1 Fe P3 93.61(11) . . ?
C16 Fe P3 104.48(11) . . ?
N1 Fe P2 87.90(9) . . ?
C1 Fe P2 93.59(10) . . ?
C16 Fe P2 85.32(10) . . ?
P3 Fe P2 92.52(4) . . ?
N1 Fe P1 87.98(9) . . ?
C1 Fe P1 93.39(10) . . ?
C16 Fe P1 86.39(10) . . ?
P3 Fe P1 92.37(4) . . ?
P2 Fe P1 171.21(4) . . ?
C18 P1 C19 99.1(2) . . ?
C18 P1 C20 97.6(2) . . ?
C19 P1 C20 102.4(2) . . ?
C18 P1 Fe 115.74(15) . . ?
C19 P1 Fe 118.95(15) . . ?
C20 P1 Fe 119.20(17) . . ?
C21 P2 C23 97.3(2) . . ?
C21 P2 C22 98.5(2) . . ?
C23 P2 C22 102.4(2) . . ?
C21 P2 Fe 116.15(13) . . ?
C23 P2 Fe 119.28(14) . . ?
C22 P2 Fe 119.14(15) . . ?
C24 P3 C26 97.3(2) . . ?
C24 P3 C25 96.7(2) . . ?
C26 P3 C25 96.9(2) . . ?
C24 P3 Fe 121.47(15) . . ?
C26 P3 Fe 119.55(15) . . ?
C25 P3 Fe 119.46(16) . . ?
C7 N1 C8 124.2(3) . . ?
C7 N1 Fe 117.8(3) . . ?
C8 N1 Fe 118.0(2) . . ?
C15 C16 C17 113.1(3) . . ?
C15 C16 Fe 135.4(3) . . ?
C17 C16 Fe 111.5(3) . . ?
C14 C15 C16 122.9(4) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C13 C14 C15 122.3(4) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C12 C11 124.2(4) . . ?
C13 C12 C17 117.7(4) . . ?
C11 C12 C17 118.1(4) . . ?
C8 C17 C12 118.1(3) . . ?
C8 C17 C16 117.5(3) . . ?
C12 C17 C16 124.3(4) . . ?
C9 C8 N1 126.4(4) . . ?
C9 C8 C17 122.0(4) . . ?
N1 C8 C17 111.6(3) . . ?
N1 C7 C6 115.3(3) . . ?
N1 C7 H7 122(2) . . ?
C6 C7 H7 122(2) . . ?
C5 C6 C7 123.7(4) . . ?
C5 C6 C1 121.7(4) . . ?
C7 C6 C1 114.6(3) . . ?
C2 C1 C6 112.4(3) . . ?
C2 C1 Fe 136.0(3) . . ?
C6 C1 Fe 111.6(2) . . ?
C3 C2 C1 123.7(4) . . ?
C3 C2 H2 118.1 . . ?
C1 C2 H2 118.1 . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C4 C5 F1 119.4(4) . . ?
C4 C5 C6 123.5(4) . . ?
F1 C5 C6 117.0(4) . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C19 H19A 109.5 . . ?
P1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
P1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C18 H18A 109.5 . . ?
P1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
P1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P3 C26 H26A 109.5 . . ?
P3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P3 C24 H24A 109.5 . . ?
P3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C21 H21A 109.5 . . ?
P2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P3 C25 H25A 109.5 . . ?
P3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C5 C4 C3 116.4(4) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe N1 1.970(3) . ?
Fe C1 2.007(4) . ?
Fe C16 2.031(4) . ?
Fe P3 2.2279(10) . ?
Fe P2 2.2427(11) . ?
Fe P1 2.2465(11) . ?
P1 C18 1.828(4) . ?
P1 C19 1.839(4) . ?
P1 C20 1.842(4) . ?
P2 C21 1.817(4) . ?
P2 C23 1.829(4) . ?
P2 C22 1.841(4) . ?
P3 C24 1.839(4) . ?
P3 C26 1.847(4) . ?
P3 C25 1.852(4) . ?
F1 C5 1.359(5) . ?
N1 C7 1.303(5) . ?
N1 C8 1.417(4) . ?
C16 C15 1.410(5) . ?
C16 C17 1.447(5) . ?
C15 C14 1.399(6) . ?
C15 H15 0.9300 . ?
C14 C13 1.372(6) . ?
C14 H14 0.9300 . ?
C13 C12 1.397(6) . ?
C13 H13 0.9300 . ?
C12 C11 1.415(6) . ?
C12 C17 1.434(5) . ?
C17 C8 1.417(5) . ?
C8 C9 1.370(5) . ?
C7 C6 1.415(5) . ?
C7 H7 0.96(4) . ?
C6 C5 1.388(5) . ?
C6 C1 1.433(5) . ?
C1 C2 1.417(5) . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(6) . ?
C3 H3 0.9300 . ?
C5 C4 1.357(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C11 C10 1.366(7) . ?
C11 H11 0.9300 . ?
C10 C9 1.390(6) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C4 H4 0.9300 . ?
